Information card for entry 8102251

Structure parameters

• Formula: C31 H42 O18
• Calculated formula: C31 H42 O18
• SMILES: Oc1ccc(cc1)c1oc2c(c(=O)c1)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)COC(=O)C)cc(O)c2.OC.OC.O
• Title of publication: Crystal structure of 4,5-dihydroxy-6-(7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yloxy)-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)methylacetate methanol solvate monohydrate, C29H32O15 · 2CH3OH · H2O, a Camellianin A
• Authors of publication: Benguo Liu; Chungang Chen; Ruixiang Zhao; Gang Li; Yan Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 2
• Pages of publication: 121
• a: 7.6092 ± 0.0015 Å
• b: 16.18 ± 0.003 Å
• c: 13.131 ± 0.003 Å
• α: 90°
• β: 102.22 ± 0.03°
• γ: 90°
• Cell volume: 1580 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No